116 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.118300 0.000000 0.000000 }, { 2.519852 12.273803 0.000000 }, { -2.519895 -4.628114 11.367787 }] Cu 7.740139 8.682104 1.974698 0.729420 Cu 8.541962 7.624042 4.223247 0.734018 Cu 1.378120 -1.444848 8.785822 0.729414 Cu 0.576289 1.036689 8.653728 0.734034 H 6.230615 11.163221 0.940116 0.088163 H 2.436687 7.269810 10.542486 0.124650 H 3.206796 3.823452 8.703178 0.119566 H 4.481263 3.185773 10.510656 0.090365 H 9.432046 8.617603 6.987779 0.096022 H 1.554187 7.988132 8.829360 0.124355 H 2.034926 4.367926 7.136697 0.129091 H 0.790552 5.108061 5.342860 0.091019 H 4.924991 5.091844 3.745686 0.083386 H 3.277693 5.319334 2.047338 0.102961 H 3.910021 6.723669 1.609679 0.109167 H 5.333254 4.233903 1.415289 0.123761 H 5.897749 5.643150 0.908286 0.142063 H 4.086072 6.769173 5.203036 0.144160 H 3.483544 7.568692 3.953716 0.154809 H 2.885866 6.138361 4.352726 0.152497 H 3.154175 9.613066 2.299703 0.101285 H 1.363356 -1.207964 4.007145 0.100798 H 3.214430 9.739569 4.593723 0.102452 H -0.557200 0.026728 4.510738 0.123425 H 7.812418 -1.296884 5.006373 0.140334 H 0.805264 -0.413130 1.834761 0.146597 H 2.217243 11.153443 0.921928 0.140275 H 8.369635 -0.221023 2.167837 0.142958 H 2.887641 -3.338623 10.693677 0.088161 H 6.681533 7.023042 10.708455 0.124650 H 5.911445 6.619030 6.822946 0.119566 H 4.636971 8.533539 6.913888 0.090376 H -0.313812 3.222511 10.616376 0.096025 H 7.564039 5.165512 10.727781 0.124346 H 7.083321 4.962873 6.736551 0.129094 H 8.327702 3.022365 6.745645 0.091016 H 4.193272 1.549202 6.128374 0.083385 H 5.840578 -0.109562 5.698672 0.102964 H 5.208247 -1.044452 6.834314 0.109177 H 3.785023 -0.285669 4.455036 0.123758 H 3.220527 -1.286636 5.569079 0.142060 H 5.032177 2.266502 8.231415 0.144164 H 5.634709 0.807925 8.500831 0.154809 H 6.232390 1.716820 7.326539 0.152499 H 5.964080 -1.494874 9.770613 0.101282 H 7.754927 4.166846 0.392189 0.100800 H 5.903812 0.582111 10.752790 0.102453 H 9.675476 4.167697 1.725630 0.123429 H 1.305860 5.125845 0.686614 0.140340 H 8.313028 1.855107 0.309204 0.146598 H 6.901013 -3.351782 10.677762 0.140278 H 0.748654 2.091159 0.612724 0.142955 C 6.131299 10.590798 0.187568 0.092215 C 2.848596 6.414266 10.500425 -0.187084 C 2.687707 5.633793 9.402410 0.107261 C 3.300810 4.417084 9.439810 -0.181736 C 4.055868 4.035079 10.528844 0.103819 C 0.656999 7.732874 7.023132 0.109787 C 1.397518 7.363272 8.130241 -0.187267 C 1.906671 6.088452 8.219933 0.101855 C 1.678990 5.248348 7.140562 -0.187974 C 0.931574 5.699560 6.072672 0.087646 C 6.002593 6.828230 3.370321 0.609576 C 4.716734 5.998118 3.378847 -0.046834 C 4.123180 5.830015 1.979586 -0.177336 C 5.075017 5.102520 1.017644 -0.322706 C 1.944456 0.232860 11.033915 0.657086 C 3.700841 6.678973 4.306118 -0.452262 C 10.295270 9.463571 2.786586 0.594704 C 2.486903 10.235277 2.708375 -0.041233 C 0.505909 -1.690709 4.110592 -0.183927 C -0.425312 -0.847444 4.956696 -0.314820 C 0.085099 -0.604974 6.375282 0.652715 C 2.447079 11.425842 1.834988 -0.461933 C 2.986963 -3.819776 9.879744 0.092189 C 6.269627 7.306687 9.900206 -0.187073 C 6.430524 6.584018 8.763313 0.107255 C 5.817425 7.077445 7.650521 -0.181721 C 5.062363 8.230135 7.707360 0.103742 C 8.461237 3.588862 9.810287 0.109794 C 7.720713 4.753616 9.885428 -0.187243 C 7.211565 5.317387 8.738532 0.101831 C 7.439254 4.634470 7.553440 -0.187973 C 8.186675 3.475267 7.568673 0.087649 C 3.115666 0.546802 7.595046 0.609577 C 4.401527 0.867710 6.829425 -0.046834 C 4.995089 -0.364876 6.146108 -0.177344 C 4.043260 -0.981494 5.109593 -0.322702 C 7.173786 10.131636 4.376257 0.657088 C 5.417413 1.469802 7.809670 -0.452274 C -1.177017 -0.987560 9.815743 0.594699 C 6.631347 -1.350987 10.500993 -0.041234 C 8.612375 4.444687 -0.015915 -0.183925 C 9.543589 4.910363 1.084146 -0.314847 C 9.033170 6.132807 1.843628 0.652763 C 6.671171 -2.608834 11.274344 -0.461933 N 6.732849 9.420207 0.218716 -0.218942 N 9.515824 6.916873 6.005147 -0.227147 N 2.385416 -3.349530 8.807307 -0.218859 N -0.397580 2.953712 8.670666 -0.227149 O 6.101746 7.700489 2.483179 -0.526468 O 6.852196 6.586699 4.267467 -0.541016 O 1.947040 -0.959572 10.609215 -0.544236 O 1.470788 1.218402 10.402435 -0.533793 O 9.509653 9.537126 1.790426 -0.524761 O 10.094809 8.777089 3.818553 -0.523453 O 0.685428 -1.563278 6.929007 -0.529754 O -0.160331 0.506183 6.899224 -0.539600 O 3.016515 -0.603761 8.068401 -0.526470 O 2.266059 1.468799 7.709633 -0.541017 O 7.171208 10.187918 3.111704 -0.544233 O 7.647454 9.175148 5.050935 -0.533795 O -0.391396 -1.937923 9.508244 -0.524746 O -0.976560 0.227086 9.569062 -0.523460 O 8.432842 7.007008 1.164857 -0.529760 O 9.278593 6.199086 3.070326 -0.539613 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Cu 7.740139 8.682104 1.974698 0.729420 64.833238 0.12348428E+04 0.35169129E+05 14.027709 12.271000 1.073521 2.239518 0.993089 43.330315 109.374069 0.470302 0.457277 -1.114054 -0.029106 0.034825 -0.068255 0.081968 0.044532 -0.102978 0.123293 -0.003237 -0.408453 -0.235490 0.107624 0.127866 15.600930 17.228133 1.075693 0.721641 13.781705 0.699630 15.792950 0.000522 2 Cu 8.541962 7.624042 4.223247 0.734018 64.491910 0.12213713E+04 0.34700571E+05 14.043312 12.255095 1.082313 2.243709 0.993176 43.238406 109.115444 0.467520 0.461123 -1.111391 0.025303 -0.034968 0.070509 0.082671 0.042710 -0.098963 0.119851 -0.004769 -0.432960 -0.235267 0.107825 0.127441 15.684638 17.444403 0.705196 0.787198 13.685125 0.599519 15.924386 -0.000514 3 Cu 1.378120 -1.444848 8.785822 0.729414 64.833880 0.12348588E+04 0.35169709E+05 14.027809 12.271090 1.073482 2.239502 0.993088 43.330653 109.375240 0.470299 0.457278 -1.114053 0.029108 -0.076348 0.006512 0.081968 0.112175 -0.002399 0.016344 0.259448 0.379657 -0.235495 0.107615 0.127879 15.601024 17.228210 -0.262640 -1.268431 15.018280 1.203158 14.556584 0.000275 4 Cu 0.576289 1.036689 8.653728 0.734034 64.490906 0.12213480E+04 0.34699742E+05 14.043165 12.254974 1.082326 2.243717 0.993177 43.237965 109.114035 0.467523 0.461123 -1.111392 -0.025315 0.078490 -0.005830 0.082677 0.107777 -0.002230 0.009319 0.266693 0.381455 -0.235283 0.107829 0.127454 15.684459 17.444179 -0.463156 -0.949908 15.186968 1.211068 14.422229 -0.000268 5 H 6.230615 11.163221 0.940116 0.088163 1.247756 0.93150661E+01 0.94048284E+02 1.844610 1.731516 -0.981327 2.396076 0.998197 3.539410 9.725273 0.502624 1.206975 -0.726617 0.005946 0.027734 0.036223 0.046007 -0.006780 0.005734 0.009087 -0.019953 -0.009167 -0.016274 -0.000188 0.016462 1.873863 1.534898 0.036395 0.135899 1.732598 0.368905 2.354092 0.000000 6 H 2.436687 7.269810 10.542486 0.124650 1.018874 0.74160017E+01 0.72147343E+02 1.733424 1.639095 -1.046734 2.387527 0.996477 3.605058 10.376407 0.463432 1.358532 -0.691549 -0.013048 0.032522 0.000850 0.035052 -0.006478 0.006307 0.006640 -0.016921 0.004798 -0.015472 0.003287 0.012185 1.769570 1.643814 -0.416123 0.042878 2.145881 -0.072953 1.519014 0.000000 7 H 3.206796 3.823452 8.703178 0.119566 1.019640 0.75605092E+01 0.74070299E+02 1.737649 1.656413 -1.269523 2.273986 0.994547 3.777382 10.988566 0.459405 1.360873 -0.689745 -0.008028 -0.022186 -0.025441 0.034697 -0.004405 0.003258 0.003494 -0.010725 0.022683 -0.011673 0.002421 0.009252 1.758503 1.493788 -0.031827 0.165062 1.889915 0.352355 1.891806 -0.000000 8 H 4.481263 3.185773 10.510656 0.090365 1.038238 0.74030195E+01 0.71965385E+02 1.747824 1.629484 -1.025539 2.381358 0.996746 3.732433 10.727130 0.468456 1.345000 -0.693514 0.017885 -0.042540 0.001644 0.046176 -0.006995 0.004785 0.006831 -0.018824 -0.010799 -0.014427 -0.000575 0.015003 1.801787 1.643574 -0.456516 0.057720 2.260627 -0.044262 1.501158 -0.000000 9 H 9.432046 8.617603 6.987779 0.096022 1.035694 0.74409821E+01 0.71989835E+02 1.711337 1.609771 -0.909024 2.442818 0.998295 3.545811 9.967403 0.484771 1.305957 -0.702882 -0.013229 0.046016 -0.001615 0.047907 -0.005256 0.004011 0.006474 -0.025100 -0.001450 -0.015331 -0.000521 0.015852 1.751701 1.545068 -0.356672 0.095184 2.235045 -0.117936 1.474991 0.000000 10 H 1.554187 7.988132 8.829360 0.124355 0.949622 0.68557480E+01 0.65935665E+02 1.691195 1.602571 -1.352761 2.235423 0.993765 3.847011 11.306842 0.453346 1.404788 -0.680211 0.009214 0.023454 0.021786 0.033311 -0.005300 0.007336 0.001294 -0.007298 0.009186 -0.011499 0.003570 0.007929 1.721353 1.420307 0.033208 0.150927 1.866279 0.367863 1.877472 0.000000 11 H 2.034926 4.367926 7.136697 0.129091 1.042072 0.76366481E+01 0.74416396E+02 1.721775 1.634933 -1.116933 2.356523 0.996073 3.519303 9.951482 0.478864 1.312588 -0.701497 0.012387 -0.034867 -0.000716 0.037009 -0.005833 0.004606 0.006556 -0.011232 0.009572 -0.012771 0.002507 0.010265 1.754186 1.572273 -0.310603 0.113416 2.186950 -0.140670 1.503335 0.000000 12 H 0.790552 5.108061 5.342860 0.091019 1.240441 0.92993668E+01 0.93869276E+02 1.839965 1.732226 -0.982348 2.400708 0.997720 3.527498 9.697922 0.501475 1.210004 -0.726014 -0.006966 -0.031265 -0.035944 0.048146 -0.007394 0.007777 0.010860 -0.021285 -0.014783 -0.019466 0.000768 0.018698 1.871624 1.553233 0.118128 0.149729 1.765995 0.330415 2.295644 -0.000000 13 H 4.924991 5.091844 3.745686 0.083386 1.199913 0.98032263E+01 0.99042405E+02 1.716526 1.708849 -0.783282 2.477709 0.998516 3.473308 9.176581 0.542731 1.117042 -0.749844 0.000109 -0.033443 0.014113 0.036299 -0.000424 -0.000474 -0.001806 -0.007068 -0.001587 -0.003431 -0.001029 0.004460 1.702121 1.494173 -0.098551 0.049105 1.934412 -0.205931 1.677778 0.000001 14 H 3.277693 5.319334 2.047338 0.102961 1.077593 0.83399016E+01 0.82264568E+02 1.704933 1.660915 -0.672746 2.542746 0.999180 3.493171 9.623175 0.500598 1.240409 -0.718531 -0.023082 -0.018043 0.004018 0.029572 0.005311 -0.003481 0.002016 -0.000975 -0.007021 -0.007307 0.000705 0.006602 1.719075 2.133165 0.362543 0.017563 1.526926 0.077054 1.497136 -0.000000 15 H 3.910021 6.723669 1.609679 0.109167 1.028632 0.84232991E+01 0.84132162E+02 1.707433 1.713478 -0.981098 2.395362 0.996806 3.727447 10.676411 0.469159 1.307091 -0.702122 0.000837 0.028829 -0.011511 0.031054 -0.007139 -0.003188 -0.004546 -0.012040 -0.000695 -0.011369 0.001087 0.010282 1.692405 1.526115 -0.132286 0.072892 1.919559 -0.126033 1.631541 -0.000000 16 H 5.333254 4.233903 1.415289 0.123761 1.151673 0.93119079E+01 0.93398145E+02 1.712425 1.700161 -0.944831 2.417139 0.998394 3.391920 9.093781 0.524607 1.164053 -0.738015 -0.000855 -0.021210 0.012752 0.024763 -0.000683 0.000183 -0.003883 -0.009963 -0.002359 -0.004637 -0.002654 0.007291 1.696715 1.531117 -0.172382 0.040393 1.943900 -0.128979 1.615127 0.000000 17 H 5.897749 5.643150 0.908286 0.142063 0.912069 0.69381358E+01 0.66851149E+02 1.654733 1.616113 -1.206442 2.312276 0.993934 3.712631 10.881238 0.450306 1.411666 -0.680158 0.019459 0.022367 0.000689 0.029655 0.005189 -0.002011 -0.004096 0.006360 0.002936 -0.007484 -0.000328 0.007812 1.673105 2.021396 0.332034 -0.049954 1.564610 0.064558 1.433310 -0.000000 18 H 4.086072 6.769173 5.203036 0.144160 0.934792 0.68215499E+01 0.64994037E+02 1.644948 1.572992 -0.987657 2.414400 0.997422 3.514774 10.012444 0.472622 1.360196 -0.691319 0.011584 0.001437 0.012565 0.017151 -0.001714 0.004626 0.002967 0.002250 0.003883 -0.006213 0.000515 0.005698 1.680390 1.515990 0.045813 0.326374 1.285908 0.086833 2.239272 0.000000 19 H 3.483544 7.568692 3.953716 0.154809 0.829387 0.61819132E+01 0.57895012E+02 1.560445 1.532102 -1.084586 2.379515 0.996073 3.540754 10.245032 0.459308 1.423914 -0.678406 -0.003207 0.015521 -0.011431 0.019541 -0.000779 -0.001053 -0.002874 -0.005874 -0.001140 -0.003725 -0.001019 0.004744 1.559540 1.374347 -0.218867 0.059586 1.911171 -0.205513 1.393102 -0.000000 20 H 2.885866 6.138361 4.352726 0.152497 0.999319 0.74847078E+01 0.72660107E+02 1.688125 1.623959 -1.120327 2.355187 0.996353 3.509932 9.946323 0.477505 1.321316 -0.699470 -0.014529 -0.009971 -0.005072 0.018337 0.000877 -0.000926 0.003220 -0.004787 -0.022646 -0.008390 0.001426 0.006964 1.714010 2.132518 0.393965 -0.165850 1.513673 -0.056283 1.495838 0.000000 21 H 3.154175 9.613066 2.299703 0.101285 0.992420 0.77216473E+01 0.74935198E+02 1.628114 1.608655 -0.640911 2.558394 0.999292 3.499074 9.654211 0.502207 1.256745 -0.714066 0.033389 -0.013588 -0.019597 0.041031 -0.005269 -0.002305 0.002532 0.001056 0.001411 -0.005553 -0.001323 0.006876 1.632453 1.682049 -0.277941 -0.172338 1.655895 0.139512 1.559416 0.000000 22 H 1.363356 -1.207964 4.007145 0.100798 1.036712 0.80314783E+01 0.78885713E+02 1.690405 1.652229 -0.813326 2.477904 0.997711 3.581357 10.012583 0.489246 1.274606 -0.709987 0.021865 0.017235 -0.003125 0.028016 0.003115 -0.004102 0.005444 0.003661 -0.010858 -0.009562 0.003906 0.005656 1.702235 2.122201 0.309894 0.022838 1.483406 0.000024 1.501097 0.000000 23 H 3.214430 9.739569 4.593723 0.102452 1.029013 0.81919292E+01 0.81725052E+02 1.739037 1.711930 -1.176725 2.296958 0.994909 3.915736 11.423024 0.457636 1.341581 -0.693540 -0.001506 -0.026361 0.018393 0.032179 -0.007092 -0.003366 -0.007146 -0.008272 -0.005521 -0.011905 0.000850 0.011056 1.744173 1.515327 -0.139531 0.122622 2.017546 -0.225599 1.699646 -0.000000 24 H -0.557200 0.026728 4.510738 0.123425 1.108742 0.88795509E+01 0.88120432E+02 1.675110 1.664488 -0.905581 2.435298 0.998584 3.375293 9.038436 0.527496 1.170043 -0.736139 0.005438 0.020133 -0.014522 0.025413 0.001291 -0.001844 -0.002784 -0.012288 -0.006354 -0.005968 -0.002233 0.008201 1.660708 1.394331 -0.074452 0.003751 1.886781 -0.194330 1.701012 0.000000 25 H 7.812418 -1.296884 5.006373 0.140334 0.911437 0.69262106E+01 0.66364275E+02 1.622843 1.590599 -0.983340 2.412351 0.996793 3.599481 10.344362 0.466671 1.369799 -0.688842 -0.020758 -0.021694 -0.003889 0.030276 0.005882 -0.001107 -0.003131 0.013090 0.001953 -0.009754 0.000704 0.009051 1.636187 2.010003 0.291894 -0.041246 1.486446 0.083735 1.412112 0.000000 26 H 0.805264 -0.413130 1.834761 0.146597 1.049118 0.79761269E+01 0.77806595E+02 1.681645 1.630846 -0.840888 2.484989 0.999192 3.322920 9.104426 0.502130 1.250447 -0.717060 0.016673 0.001661 0.004703 0.017403 0.003498 0.000855 -0.002516 0.005915 -0.011131 -0.005910 -0.000535 0.006445 1.691219 2.000064 0.350342 -0.083164 1.587889 -0.133038 1.485703 -0.000000 27 H 2.217243 11.153443 0.921928 0.140275 0.989125 0.72792691E+01 0.70511185E+02 1.704153 1.621376 -1.072789 2.366621 0.997018 3.642670 10.473034 0.466901 1.354287 -0.691866 -0.004799 -0.014192 -0.012670 0.019621 -0.001934 0.003440 0.002659 -0.009736 0.017996 -0.009246 0.001588 0.007658 1.740969 1.423230 0.098271 0.225609 1.452683 0.130709 2.346992 0.000000 28 H 8.369635 -0.221023 2.167837 0.142958 1.085534 0.86012323E+01 0.85111064E+02 1.689286 1.669464 -0.890512 2.456366 0.998912 3.342817 9.087443 0.509396 1.215136 -0.725533 -0.014369 0.001989 0.012057 0.018862 -0.003923 -0.004775 -0.000934 0.005490 -0.005256 -0.006499 -0.000900 0.007399 1.673449 1.660338 -0.288222 -0.165680 1.733738 0.067799 1.626272 0.000000 29 H 2.887641 -3.338623 10.693677 0.088161 1.247739 0.93149149E+01 0.94046390E+02 1.844597 1.731504 -0.981322 2.396078 0.998197 3.539385 9.725190 0.502624 1.206979 -0.726616 -0.005946 0.023093 0.039350 0.046011 -0.007867 0.004120 0.001416 -0.001113 0.047342 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4.780441 9.335161 0.000002 104 O 1.470788 1.218402 10.402435 -0.533793 34.259226 0.59209223E+03 0.14571199E+05 8.322771 7.557039 0.280397 2.140793 0.996781 27.642856 73.354716 0.688105 0.361697 -1.137636 -0.001348 -0.014683 -0.011698 0.018821 -0.017708 0.005427 -0.057956 0.081347 0.019438 -0.083090 0.027063 0.056027 8.613568 7.466470 -1.594845 2.652861 8.597040 -1.691327 9.777195 -0.000003 105 O 9.509653 9.537126 1.790426 -0.524761 36.123163 0.57527454E+03 0.14051342E+05 8.653458 7.430667 0.399405 2.179705 0.997817 27.489136 72.599638 0.696710 0.359925 -1.139388 -0.002508 -0.013174 0.018849 0.023133 -0.018233 0.029196 0.043567 0.043077 -0.031855 -0.068756 0.025110 0.043646 9.489959 11.655223 1.971864 3.462038 5.962444 -0.124235 10.852210 0.000032 106 O 10.094809 8.777089 3.818553 -0.523453 37.096674 0.62174506E+03 0.15505707E+05 8.839372 7.780733 0.141988 2.092199 0.997209 27.885653 74.754933 0.672616 0.365140 -1.133723 -0.004032 -0.000326 -0.008411 0.009333 -0.006608 -0.048717 -0.007646 -0.081676 0.028237 -0.074822 0.034122 0.040700 9.447404 9.119464 2.887514 -1.255816 9.072755 -3.127588 10.149994 -0.000030 107 O 0.685428 -1.563278 6.929007 -0.529754 34.713593 0.59362769E+03 0.14614506E+05 8.410788 7.571821 0.273794 2.142914 0.996430 27.507591 72.945252 0.686939 0.362174 -1.137568 -0.005953 0.008654 0.010121 0.014586 -0.005830 0.014150 -0.058904 0.059725 -0.011844 -0.076211 0.022257 0.053954 8.795226 7.808556 -2.104194 2.583197 8.559719 -1.371954 10.017404 0.000003 108 O -0.160331 0.506183 6.899224 -0.539600 36.372950 0.55131724E+03 0.13328690E+05 8.686683 7.246531 0.344512 2.154539 0.998150 27.613477 72.643045 0.709300 0.357182 -1.141144 0.009598 -0.009000 0.024151 0.027503 0.037151 -0.044048 0.055611 -0.007098 -0.070184 -0.094973 0.039052 0.055922 9.694955 6.492989 -1.126671 -0.004297 12.511771 5.208574 10.080104 -0.000003 109 O 3.016515 -0.603761 8.068401 -0.526470 34.070483 0.58155206E+03 0.14263678E+05 8.306463 7.496930 0.283063 2.137780 0.998157 27.660731 73.547624 0.689054 0.362418 -1.135795 -0.005808 0.011915 0.005206 0.014241 0.050058 0.020781 -0.008429 -0.065267 0.093931 -0.079880 0.035115 0.044765 8.691440 8.543449 1.922067 -2.019327 10.717432 -1.924329 6.813439 0.000034 110 O 2.266059 1.468799 7.709633 -0.541017 34.578000 0.54464095E+03 0.13133909E+05 8.374866 7.199026 0.467099 2.190171 0.998822 27.728474 72.974068 0.711793 0.356836 -1.140841 -0.008470 -0.023444 0.020330 0.032167 -0.039417 0.023457 0.042495 0.065117 0.006104 -0.080572 0.030086 0.050486 9.172399 12.047502 -3.134268 -2.199858 9.725328 1.065576 5.744365 -0.000033 111 O 7.171208 10.187918 3.111704 -0.544233 34.883119 0.53723201E+03 0.12902174E+05 8.427252 7.131303 0.457695 2.188393 0.999037 27.622564 72.385175 0.718452 0.354983 -1.143105 0.009371 -0.025934 -0.000755 0.027586 0.049806 -0.012211 0.031875 0.070471 0.155462 -0.094774 0.034557 0.060217 9.336876 5.960659 -0.646998 -0.450481 6.476519 2.240284 15.573450 0.000044 112 O 7.647454 9.175148 5.050935 -0.533795 34.258683 0.59208006E+03 0.14570807E+05 8.322641 7.556925 0.280465 2.140818 0.996783 27.642649 73.353642 0.688116 0.361694 -1.137640 0.001336 -0.005298 -0.018012 0.018823 -0.011701 0.014360 -0.023885 -0.002366 -0.231656 -0.083084 0.027060 0.056025 8.613433 7.466383 -3.058365 0.476808 10.790556 -0.798233 7.583360 -0.000042 113 O -0.391396 -1.937923 9.508244 -0.524746 36.122064 0.57525315E+03 0.14050672E+05 8.653243 7.430498 0.399459 2.179726 0.997818 27.488727 72.597902 0.696722 0.359922 -1.139391 0.002514 0.022441 -0.005088 0.023147 -0.033907 0.005878 0.033148 0.068686 0.045019 -0.068756 0.025118 0.043638 9.489709 11.654916 -2.462866 -3.131627 10.243466 1.618733 6.570743 0.000033 114 O -0.976560 0.227086 9.569062 -0.523460 37.096398 0.62174039E+03 0.15505562E+05 8.839331 7.780710 0.141950 2.092191 0.997209 27.885572 74.754658 0.672616 0.365141 -1.133723 0.004024 -0.007653 -0.003470 0.009317 0.042625 0.024488 -0.014801 -0.064063 0.081022 -0.074815 0.034133 0.040682 9.447351 9.119433 2.251888 -2.200802 12.181289 -1.861975 7.041331 -0.000036 115 O 8.432842 7.007008 1.164857 -0.529760 34.714036 0.59363815E+03 0.14614848E+05 8.410922 7.571939 0.273728 2.142892 0.996430 27.507695 72.946066 0.686926 0.362179 -1.137563 0.005950 0.006103 0.011817 0.014570 -0.015321 0.000061 -0.033792 -0.002014 -0.196959 -0.076232 0.022242 0.053989 8.795370 7.808673 -3.186011 0.974844 10.768614 -0.472750 7.808824 0.000040 116 O 9.278593 6.199086 3.070326 -0.539613 36.372638 0.55131158E+03 0.13328513E+05 8.686620 7.246483 0.344492 2.154540 0.998150 27.613378 72.642578 0.709305 0.357181 -1.141145 -0.009574 0.025759 0.000812 0.027493 0.054797 -0.017842 0.026333 0.064859 0.145775 -0.094977 0.039033 0.055944 9.694881 6.492934 -0.420867 1.045084 6.787712 2.878135 15.803996 -0.000042 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000004 The total net atomic charge of the unit cell is -0.000006 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 5252 The rms potential error without charges in kcal/mol is= 1.97464 The rms potential error with partial charges in kcal/mol is= 0.31225 The RRMSE value at monopole order= 0.15813 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.31497 The RRMSE value at monopole order with cloud penetration is= 0.15951 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.22509 The RRMSE value at dipole order= 0.11399 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.21461 The RRMSE value at dipole order with cloud penetration= 0.10868 ****************************************************** The electron densities and ab initio electrostatic potential were computed in VASP using the PBE functional and projector augmented wave method. See the main text of the journal article for a description of computational details. The atomic charges, dipoles, and quadrupoles were computed with the DDEC6 method as described in (a) T. A. Manz and N. Gabaldon Limas, RSC Adv. 6 (2016) 47771-47801 DOI: 10.1039/c6ra04656h (b) N. Gabaldon Limas and T. A. Manz, RSC Adv. 8 (2018) 2678-2707 DOI: 10.1039/c7ra11829e. For each atom in the material, the electron cloud parameters were fit to the spherically averaged atom-in-material electron density using radial positions for which this density was between 10^-4 and 10^-2 electrons per cubic bohr. The polarizabilities, dispersion coefficients, and quantum Drude oscillator (QDO) parameters were fit using the MCLF method. The magnetic structure of the system was optimized in VASP from the default ferromagnetic initial guess using spin polarization. The atomic spin moments (ASMs) were computed on this optimized magnetic structure using the DDEC6 partition as inputs to the method of T. A. Manz and D. S. Sholl, J. Chem. Theory Comput. 7 (2011) 4146-4164 DOI: 10.1021/ct200539n. The RMSE and RRMSE were computed using a uniform grid with Ewald summation.